methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(pyridin-3-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 634710
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1cnccc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C24H29N3O5/c1-31-24(30)23-19-10-12-26(21(28)9-8-17-5-4-11-25-16-17)13-14-27(19)22(29)15-20(23)32-18-6-2-3-7-18/h4-5,11,15-16,18H,2-3,6-10,12-14H2,1H3
• InChIKey: OKLNOGURKMIXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(pyridin-3-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(pyridin-3-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(3-pyridinyl)propanoyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0718976
• LogD (pH = 7.4): 1.1624871
• Log P: 1.1638094
• 摩尔折射率: 120.1902 cm^3
• 极化性: 45.661667 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.07
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6